precursor

Showing entry for Thunberginol C

Identification

PhytoHub ID
PHUB001904
Name
Thunberginol C
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
147517-06-4
Average Mass
272.256
Monoisotopic Mass
272.068473486
Chemical Formula
C15H12O5
IUPAC Name
6,8-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
InChI Key
WMAITHDYVBQITD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2
SMILES
OC1=CC=C(C=C1)C1CC2=C(C(O)=CC(O)=C2)C(=O)O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.64e-01 g/l
LogS (ALOGPS)
-3.22
LogP (ALOGPS)
2.14
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
71.61840000000001
Polarizability
27.08649670010925
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.010856615539103
pKa (strongest acidic)
8.459881804053804
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Common salsifyVegetables, Root vegetablesShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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